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NCID-ZINC04962581

 MMsINC code: MMs02419285
Type: Neutral
Formula: C25H31NO6
SMILES:   O(C)C1=CC2=C(C=C(CCC)C1=O)c1c(cc(OC)c(OC)c1OC)CCC2NC(=O)C
InChI:   InChI=1/C25H31NO6/c1-7-8-16-11-18-17(13-20(29-3)23(16)28)19(26-14(2)27)10-9-15-12-21(30-4)24(31-5)25(32-6)22(15)18/h11-13,19H,7-10H2,1-6H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.524 g/mol  logS: -5.22578  SlogP: 3.75637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202178  Sterimol/B1: 1.96931  Sterimol/B2: 4.17077  Sterimol/B3: 4.86222
  Sterimol/B4: 12.1819  Sterimol/L: 15.8282 
 
 Surface and Volume Properties
  Accessible surface: 690.749  Positive charged surface: 536.965  Negative charged surface: 153.784  Volume: 426.375
  Hydrophobic surface: 583.31  Hydrophilic surface: 107.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.